Kinetic stability of nitrogen-substituted sites in HY and silicalite from first principles

Journal of Catalysis

Volumn 270, Issue 2, 2010, Pages 249-255

  Agarwal, Vishal ^a   Huber, George W ^a   Curtis Conner Jr , W ^a   Auerbach, Scott M ^a,b  

^a University of Massachusetts   (United States)

^b UNIVERSITY OF MASSACHUSETTS   (United States)

Author keywords

Ammonolysis; Kinetic stability; Nitrided zeolites; Solid base catalyst

Indexed keywords

AMMONOLYSIS; BASE CATALYST; CATALYST LIFETIME; FIRST-PRINCIPLES; FORMATION KINETICS; HALF LIVES; HIGH TEMPERATURE; HY ZEOLITE; KINETIC CALCULATIONS; KINETIC STABILITY; SILICALITE; SOLID BASE CATALYSTS; THRESHOLD TEMPERATURES; WATER CONCENTRATIONS; WATER LOADING;

AMMONIA; CATALYSIS; CATALYSTS; NITRIDATION; SILICATE MINERALS; STABILITY; SULFUR COMPOUNDS; ZEOLITES;

SILICON;

EID: 77549085633     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2010.01.001     Document Type: Article

References (34)

1. Auerbach S.M., Carrado K.A., and Dutta P.K. Handbook of Zeolite Science and Technology (2003), Marcel Dekker, Inc., New York
2. S. Ernst, M. Hartmann, T. Hecht, P.C. Jaen, S. Sauerbeck, The influence of water on the activity of nitridated zeolites in base-catalyzed reactions, in: R. Aiello, G. Giordano, F. Testa (Eds.), Impact of Zeolites and Other Porous Materials on the New Technologies at the Beginning of the New Millennium, Parts A and B, Studies in Surface Science and Catalysis, vol. 142, 2002, pp. 549-556. 2nd International Conference of the Federation-of-European-Zeolite-Associations, Taormina, Italy, September 01-05, 2002.
3. M. Srasra, G. Poncelet, P. Grange, S. Delsarte, Nitrided ultrastable zeolite Y: identification and quantification of incorporated nitrogen species and their influence on the basic catalytic activity, in: J. Cejka, N. Zilkova, P. Nachtigall (Eds.), Molecular Sieves: From Basic Research to Industrial Applications, Parts A and B, Studies in Surface Science and Catalysis, vol. 158, 2005, pp. 1811-1818. 3rd Conference of the Czech Republic, August 23-29, 2005.
4. Narasimharao K., Hartmann M., Thiel H.H., and Ernst S. Novel solid basic catalysts by nitridation of zeolite beta at low temperature. Microporous and Mesoporous Materials 90 1-3 (2006) 377-383
5. Hammond K.D., Dogan F., Tompsett G.A., Agarwal V., Curtis Conner J.W., Grey C.P., and Auerbach S.M. Spectroscopic signatures of nitrogen substituted zeolites. Journal of American Chemical Society 130 45 (2008) 14912-14913
6. Huber G.W., Iborra S., and Corma A. Synthesis of transportation fuels from biomass: chemistry, catalysts, and engineering. Chemical Reviews 106 9 (2006) 4044-4098
7. Hattori H. Heterogeneous basic catalysis. Chemical Reviews 95 3 (1995) 537-558
8. Ono Y., and Baba T. Selective reactions over solid base catalysts. Catalysis Today 38 3 (1997) 321-337 International Symposium on Acid-Base Catalysis III, Rolduc, Netherlands, April 20-24, 1997
9. Weitkamp J., Hunger M., and Rymsa U. Base catalysis on microporous and mesoporous materials: recent progress and perspectives. Microporous and Mesoporous Materials 48 1-3 (2001) 255-270 (special issue). International Symposium on Zeolite and Microporous Crystals 2000 (Zmpc 2000), Sendai, Japan, August 06-09, 2000
10. Ono Y. Solid base catalysts for the synthesis of fine chemicals. Journal of Catalysis 216 1-2 (2003) 406-415
11. Agarwal V., Huber G.W., Curtis Conner J.W., and Auerbach S.M. DFT study of nitrided zeolites: mechanism of nitrogen substitution in HY and silicalite. Journal of Catalysis 269 (2010) 53-63
12. G.T. Kerr, G.F. Shipman, Reaction of hydrogen Zeolite Y with ammonia at elevated temperatures, Journal of Physical Chemistry 72 (8) (1968) 3071-&.
13. Ernst S., Hartmann M., Sauerbeck S., and Bongers T. A novel family of solid basic catalysts obtained by nitridation of crystalline microporous aluminosilicates and aluminophosphates. Applied Catalysis A: General 200 1-2 (2000) 117-123
14. 29Si NMR spectra of heavily nitrogen-doped Y zeolites. Journal of the American Chemical Society 131 31 (2009) 11062-11079
15. Agarwal V., Thotla S., and Mahajani S.M. Attainable regions of reactive distillation - part I. Single reactant non-azeotropic systems. Chemical Engineering Science 63 11 (2008) 2946-2965
16. van Koningsveld H. High-temperature (350-K) orthorhombic framework structure af zeolite H-ZSM-5. Acta Crystallographica Section B: Structural Science 46 Part 6 (1990) 731-735
17. 3 on the vibrational, electronic, and energetic peculiarities of Ti(IV) centers TS-1 catalysts: a spectroscopic and computational study. Journal of Physical Chemistry B 106 38 (2002) 9892-9905
18. Flanigen E.M., Bennett J.M., Grose R.W., Cohen J.P., Patton R.L., Kirchner R.M., and Smith J.V. Silicalite, a new hydrophobic crystalline silica molecular-sieve. Nature 271 5645 (1978) 512-516
19. Czjzek M., Jobic H., Fitch A.N., and Vogt T. Direct determination of proton positions in D-Y and H-Y zeolite samples by neutron powder diffraction. Journal of Physical Chemistry 96 (1992) 1535-1540
20. Fermann J.T., Moniz T., Kiowski O., McIntire T.J., Auerbach S.M., Vreven T., and Frisch M.J. Modeling proton transfer in zeolites: convergence behavior of embedded and constrained cluster calculations. Journal of Chemical Theory and Computation 1 6 (2005) 1232-1239
21. Mishin I.V., Brueva T.R., and Kapustin G.I. Heats of adsorption of ammonia and correlation of activity and acidity in heterogeneous catalysis. Adsorption - Journal of the International Adsorption Society 11 3-4 (2005) 415-424
22. Dubinin M.M., Isirikyan A.A., Regent N.I., Baier K.K., and Belenkaya I.M. Heat of adsorption of water vapors and benzene on high-silicon zeolite of the faujasite type. Bulletin of the Academy of Sciences of the USSR Division of Chemical Science 36 3, Part 1 (1987) 437-444
23. Gupta S.K. Numerical Methods for Engineers (1995), Wiley Eastern, New Delhi
24. Vineyard G.H. Frequency factors and isotope effects in solid state rate processes. Journal of Physics and Chemistry of Solids 3 1-2 (1957) 121-127
25. Chorkendorff I., and Niemantsverdriet J.W. Concepts of Modern Catalysis and Kinetics (2003), Wiley-VCH Verkag GmbH & Co., Weinheim
26. Kemball C. Entropy of adsorption. Advances in Catalysis 2 (1950) 233-250
27. Cusumano J.A., and Low M.J.D. Interactions between surface hydroxyl groups and adsorbed molecules. I. The thermodynamics of benzene adsorption. Journal of Physical Chemistry 74 4 (1970) 792-797
28. Marathe R.P. Investigating entropy changes during gas adsorption in ETS-4. Journal of Colloid and Interface Science 290 1 (2005) 69-75
29. Fernandez-Ramos A., Miller J.A., Klippenstein S.J., and Truhlar D.G. Modeling the kinetics of bimolecular reactions. Chemical Reviews 106 11 (2006) 4518-4584
30. Fink P., and Datka J. Infrared spectroscopic studies of amination of ZSM-5 zeolites. Journal of the Chemical Society - Faraday Transactions I 85 Part 10 (1989) 3079-3086
31. Han A.J., Zeng Y., Guo J., Huang Y.F., He H.Y., and Long Y.C. Interaction of methylamine with highly siliceous MFI, FAU and FER-type zeolites. Chinese Journal of Chemistry 23 4 (2005) 413-417
32. Han A.J., He H.Y., Guo J., Yu H., Huang Y.F., and Long Y.C. Studies on structure and acid-base properties of high silica MFI-type zeolite modified with methylamine. Microporous and Mesoporous Materials 79 1-3 (2005) 177-184
33. Han A.J., Guo J., Yu H., Zeng Y., Huang Y.F., He H.Y., and Long Y.C. The leading role of association in framework modification of highly siliceous zeolites with adsorbed methylamine. Chemphyschem 7 3 (2006) 607-613
34. Guo J., Han A.-J., Yu H., Dong J.-P., He H., and Long Y.-C. Base property of high silica MFI zeolites modified with various alkyl amines. Microporous and Mesoporous Materials 94 1-3 (2006) 166-172